4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide

C19H22N2O4S3 — CID 18002984

IUPAC4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)CCCCSc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C19H22N2O4S3/c1-24-15-7-5-14(6-8-15)21-28(22,23)12-4-3-11-26-19-20-17-10-9-16(25-2)13-18(17)27-19/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKeyRELHTAUGEKMWEA-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.63
Rot. Bonds10

About 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide

4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide (PubChem CID 18002984) has the molecular formula C19H22N2O4S3 and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide
PubChem CID18002984
Molecular FormulaC19H22N2O4S3
Molecular Weight438.60 g/mol
Exact Mass438.07
IUPAC Name4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)CCCCSc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C19H22N2O4S3/c1-24-15-7-5-14(6-8-15)21-28(22,23)12-4-3-11-26-19-20-17-10-9-16(25-2)13-18(17)27-19/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKeyRELHTAUGEKMWEA-UHFFFAOYSA-N
XLogP4.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide
CID 3869165
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide
CID 3760343
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
CID 3444074
1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 71843124
6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79518809
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide
CID 116814837
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfonylazanide
CID 5049707
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide?
The IUPAC name of 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide (CID 18002984) is 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide?
The canonical SMILES for 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide is COc1ccc(NS(=O)(=O)CCCCSc2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide?
The InChIKey is RELHTAUGEKMWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S3/c1-24-15-7-5-14(6-8-15)21-28(22,23)12-4-3-11-26-19-20-17-10-9-16(25-2)13-18(17)27-19/h5-10,13,21H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide?
4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide has a molecular weight of 438.60 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide is sourced from PubChem (CID 18002984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).